#------------------------------------------------------------------------------
#$Date: 2018-09-04 17:51:31 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7102879
loop_
_publ_author_name
'Ikeda, Chusaku'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Self-assembled cyclic boron-dipyrrin oligomers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              721
_journal_page_last               723
_journal_paper_doi               10.1039/b716453j
_journal_year                    2008
_chemical_formula_moiety         'C81 H51 B3 N6 O6, 2(C2 H3 N), 2(C H Cl3)'
_chemical_formula_sum            'C87 H59 B3 Cl6 N8 O6'
_chemical_formula_weight         1557.55
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.068(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.025(3)
_cell_length_b                   23.337(6)
_cell_length_c                   22.624(5)
_cell_measurement_temperature    120(2)
_cell_volume                     7405(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MAC Science DIP-2030'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36155
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.615
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         15623
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1144P)²+7.6833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                13792
_reflns_number_total             15623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716453j.txt
_cod_data_source_block           3mer
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7102879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3796(2) 0.37000(13) 0.18988(15) 0.0227(6) Uani 1 1 d . . .
C2 C 0.4649(2) 0.39246(14) 0.21443(16) 0.0267(7) Uani 1 1 d . . .
H1 H 0.4835 0.3908 0.2548 0.032 Uiso 1 1 calc R . .
C3 C 0.5158(2) 0.41726(13) 0.16883(16) 0.0250(7) Uani 1 1 d . . .
H2 H 0.5758 0.4359 0.1720 0.030 Uiso 1 1 calc R . .
C4 C 0.4625(2) 0.40982(12) 0.11709(15) 0.0212(6) Uani 1 1 d . . .
C5 C 0.4813(2) 0.42763(12) 0.05897(15) 0.0200(6) Uani 1 1 d . . .
C6 C 0.4181(2) 0.41424(12) 0.01346(15) 0.0206(6) Uani 1 1 d . . .
C7 C 0.4241(2) 0.42933(13) -0.04658(16) 0.0241(6) Uani 1 1 d . . .
H3 H 0.4746 0.4496 -0.0652 0.029 Uiso 1 1 calc R . .
C8 C 0.3414(3) 0.40872(14) -0.07324(16) 0.0258(7) Uani 1 1 d . . .
H4 H 0.3245 0.4125 -0.1137 0.031 Uiso 1 1 calc R . .
C9 C 0.2873(2) 0.38129(13) -0.02907(15) 0.0229(6) Uani 1 1 d . . .
C10 C 0.3038(2) 0.34047(14) 0.22330(15) 0.0240(6) Uani 1 1 d . . .
C11 C 0.2848(3) 0.28190(15) 0.21580(16) 0.0293(7) Uani 1 1 d . . .
H5 H 0.3200 0.2603 0.1877 0.035 Uiso 1 1 calc R . .
C12 C 0.2146(3) 0.25535(16) 0.24928(18) 0.0355(8) Uani 1 1 d . . .
H6 H 0.2024 0.2156 0.2442 0.043 Uiso 1 1 calc R . .
C13 C 0.1626(3) 0.28625(18) 0.28988(17) 0.0358(8) Uani 1 1 d . . .
H7 H 0.1138 0.2679 0.3120 0.043 Uiso 1 1 calc R . .
C14 C 0.1811(3) 0.34407(17) 0.29850(17) 0.0333(8) Uani 1 1 d . . .
H8 H 0.1455 0.3652 0.3267 0.040 Uiso 1 1 calc R . .
C15 C 0.2524(3) 0.37110(14) 0.26551(16) 0.0265(7) Uani 1 1 d . . .
H9 H 0.2659 0.4105 0.2719 0.032 Uiso 1 1 calc R . .
C16 C 0.1920(2) 0.35610(15) -0.03992(16) 0.0265(7) Uani 1 1 d . . .
C17 C 0.1662(3) 0.30069(16) -0.02211(18) 0.0318(8) Uani 1 1 d . . .
H10 H 0.2100 0.2775 -0.0008 0.038 Uiso 1 1 calc R . .
C18 C 0.0757(3) 0.27976(19) -0.0360(2) 0.0425(10) Uani 1 1 d . . .
H11 H 0.0575 0.2426 -0.0231 0.051 Uiso 1 1 calc R . .
C19 C 0.0125(3) 0.3126(2) -0.0682(2) 0.0452(11) Uani 1 1 d . . .
H12 H -0.0482 0.2974 -0.0782 0.054 Uiso 1 1 calc R . .
C20 C 0.0363(3) 0.3675(2) -0.0861(2) 0.0437(10) Uani 1 1 d . . .
H13 H -0.0080 0.3902 -0.1076 0.052 Uiso 1 1 calc R . .
C21 C 0.1267(3) 0.38899(16) -0.07214(18) 0.0308(7) Uani 1 1 d . . .
H14 H 0.1439 0.4264 -0.0847 0.037 Uiso 1 1 calc R . .
C22 C 0.5667(2) 0.46380(13) 0.04702(15) 0.0221(6) Uani 1 1 d . . .
C23 C 0.6572(2) 0.44064(13) 0.03528(17) 0.0256(7) Uani 1 1 d . . .
H15 H 0.6650 0.4002 0.0338 0.031 Uiso 1 1 calc R . .
C24 C 0.7355(2) 0.47592(14) 0.02574(17) 0.0260(7) Uani 1 1 d . . .
H16 H 0.7962 0.4592 0.0185 0.031 Uiso 1 1 calc R . .
C25 C 0.7265(2) 0.53594(13) 0.02665(16) 0.0234(6) Uani 1 1 d . . .
H17 H 0.7799 0.5602 0.0204 0.028 Uiso 1 1 calc R . .
C26 C 0.6381(2) 0.55788(13) 0.03693(15) 0.0211(6) Uani 1 1 d . . .
C27 C 0.5591(2) 0.52288(13) 0.04699(15) 0.0201(6) Uani 1 1 d . . .
N1 N 0.37922(19) 0.37981(10) 0.13035(12) 0.0198(5) Uani 1 1 d . . .
N2 N 0.33336(19) 0.38405(10) 0.02360(13) 0.0202(5) Uani 1 1 d . . .
B1 B 0.2922(2) 0.37538(14) 0.08725(17) 0.0200(6) Uani 1 1 d . . .
O1 O 0.47918(15) 0.55430(9) 0.05651(10) 0.0197(4) Uani 1 1 d . . .
O2 O 0.61157(15) 0.61439(9) 0.03990(10) 0.0200(4) Uani 1 1 d . . .
C28 C 0.5341(2) 0.63847(13) 0.16559(15) 0.0220(6) Uani 1 1 d . . .
C29 C 0.4795(3) 0.66263(15) 0.21111(16) 0.0270(7) Uani 1 1 d . . .
H18 H 0.4958 0.6635 0.2519 0.032 Uiso 1 1 calc R . .
C30 C 0.3969(2) 0.68520(13) 0.18563(16) 0.0240(6) Uani 1 1 d . . .
H19 H 0.3463 0.7039 0.2057 0.029 Uiso 1 1 calc R . .
C31 C 0.4031(2) 0.67485(12) 0.12466(15) 0.0211(6) Uani 1 1 d . . .
C32 C 0.3419(2) 0.68958(12) 0.07866(15) 0.0209(6) Uani 1 1 d . . .
C33 C 0.3654(2) 0.67761(12) 0.02028(16) 0.0218(6) Uani 1 1 d . . .
C34 C 0.3150(2) 0.68970(14) -0.03225(16) 0.0255(7) Uani 1 1 d . . .
H20 H 0.2567 0.7103 -0.0353 0.031 Uiso 1 1 calc R . .
C35 C 0.3662(3) 0.66595(15) -0.07854(17) 0.0288(7) Uani 1 1 d . . .
H21 H 0.3496 0.6671 -0.1192 0.035 Uiso 1 1 calc R . .
C36 C 0.4480(2) 0.63964(14) -0.05378(15) 0.0235(6) Uani 1 1 d . . .
C37 C 0.6266(2) 0.60843(14) 0.17150(16) 0.0241(6) Uani 1 1 d . . .
C38 C 0.6292(2) 0.55420(14) 0.19681(16) 0.0260(7) Uani 1 1 d . . .
H22 H 0.5721 0.5369 0.2106 0.031 Uiso 1 1 calc R . .
C39 C 0.7160(3) 0.52513(15) 0.20185(17) 0.0292(7) Uani 1 1 d . . .
H23 H 0.7173 0.4875 0.2178 0.035 Uiso 1 1 calc R . .
C40 C 0.8003(3) 0.55079(17) 0.18383(18) 0.0317(8) Uani 1 1 d . . .
H24 H 0.8592 0.5310 0.1877 0.038 Uiso 1 1 calc R . .
C41 C 0.7981(2) 0.60605(16) 0.15999(17) 0.0288(7) Uani 1 1 d . . .
H25 H 0.8557 0.6242 0.1482 0.035 Uiso 1 1 calc R . .
C42 C 0.7118(2) 0.63443(15) 0.15358(16) 0.0260(7) Uani 1 1 d . . .
H26 H 0.7105 0.6718 0.1369 0.031 Uiso 1 1 calc R . .
C43 C 0.5200(3) 0.60722(14) -0.08740(15) 0.0260(7) Uani 1 1 d . . .
C44 C 0.6168(3) 0.62164(16) -0.08605(16) 0.0300(7) Uani 1 1 d . . .
H27 H 0.6381 0.6533 -0.0631 0.036 Uiso 1 1 calc R . .
C45 C 0.6815(3) 0.58956(18) -0.11835(18) 0.0379(9) Uani 1 1 d . . .
H28 H 0.7474 0.5990 -0.1173 0.045 Uiso 1 1 calc R . .
C46 C 0.6498(3) 0.54313(18) -0.15265(19) 0.0396(9) Uani 1 1 d . . .
H29 H 0.6945 0.5211 -0.1745 0.048 Uiso 1 1 calc R . .
C47 C 0.5553(3) 0.52958(16) -0.15475(18) 0.0366(9) Uani 1 1 d . . .
H30 H 0.5346 0.4982 -0.1782 0.044 Uiso 1 1 calc R . .
C48 C 0.4887(3) 0.56142(15) -0.12283(16) 0.0301(7) Uani 1 1 d . . .
H31 H 0.4228 0.5522 -0.1250 0.036 Uiso 1 1 calc R . .
C49 C 0.2483(2) 0.71703(13) 0.09286(15) 0.0221(6) Uani 1 1 d . . .
C50 C 0.2363(2) 0.77646(14) 0.09471(16) 0.0257(7) Uani 1 1 d . . .
H32 H 0.2878 0.8009 0.0843 0.031 Uiso 1 1 calc R . .
C51 C 0.1486(2) 0.80028(13) 0.11181(17) 0.0271(7) Uani 1 1 d . . .
H33 H 0.1429 0.8408 0.1146 0.033 Uiso 1 1 calc R . .
C52 C 0.0697(2) 0.76621(13) 0.12482(16) 0.0238(6) Uani 1 1 d . . .
H34 H 0.0102 0.7826 0.1356 0.029 Uiso 1 1 calc R . .
C53 C 0.0819(2) 0.70745(13) 0.12132(14) 0.0206(6) Uani 1 1 d . . .
C54 C 0.1689(2) 0.68388(12) 0.10639(15) 0.0200(6) Uani 1 1 d . . .
N3 N 0.48844(18) 0.64579(11) 0.11312(13) 0.0201(5) Uani 1 1 d . . .
N4 N 0.4482(2) 0.64739(11) 0.00592(13) 0.0216(5) Uani 1 1 d . . .
B2 B 0.5095(3) 0.61542(15) 0.05325(16) 0.0201(7) Uani 1 1 d . . .
O3 O 0.16416(15) 0.62540(9) 0.10632(10) 0.0200(4) Uani 1 1 d . . .
O4 O 0.01591(15) 0.66603(9) 0.13085(10) 0.0207(4) Uani 1 1 d . . .
C55 C 0.0883(2) 0.58769(14) 0.23502(15) 0.0249(6) Uani 1 1 d . . .
C56 C 0.1092(3) 0.53754(14) 0.26820(16) 0.0272(7) Uani 1 1 d . . .
H35 H 0.1293 0.5361 0.3083 0.033 Uiso 1 1 calc R . .
C57 C 0.0948(2) 0.49112(14) 0.23125(16) 0.0253(7) Uani 1 1 d . . .
H36 H 0.1023 0.4519 0.2415 0.030 Uiso 1 1 calc R . .
C58 C 0.0667(2) 0.51269(13) 0.17555(16) 0.0223(6) Uani 1 1 d . . .
C59 C 0.0445(2) 0.48414(13) 0.12397(16) 0.0218(6) Uani 1 1 d . . .
C60 C 0.0189(2) 0.51426(13) 0.07303(15) 0.0212(6) Uani 1 1 d . . .
C61 C -0.0040(2) 0.49410(13) 0.01609(16) 0.0233(6) Uani 1 1 d . . .
H37 H -0.0085 0.4552 0.0041 0.028 Uiso 1 1 calc R . .
C62 C -0.0189(2) 0.54208(14) -0.01928(16) 0.0260(7) Uani 1 1 d . . .
H38 H -0.0358 0.5421 -0.0600 0.031 Uiso 1 1 calc R . .
C63 C -0.0041(2) 0.59051(13) 0.01663(15) 0.0221(6) Uani 1 1 d . . .
C64 C 0.0931(3) 0.64663(14) 0.25843(15) 0.0269(7) Uani 1 1 d . . .
C65 C 0.1780(3) 0.66476(17) 0.28502(18) 0.0339(8) Uani 1 1 d . . .
H39 H 0.2315 0.6398 0.2865 0.041 Uiso 1 1 calc R . .
C66 C 0.1839(3) 0.71916(18) 0.30916(19) 0.0408(9) Uani 1 1 d . . .
H40 H 0.2416 0.7316 0.3271 0.049 Uiso 1 1 calc R . .
C67 C 0.1056(4) 0.75574(18) 0.30730(19) 0.0468(11) Uani 1 1 d . . .
H41 H 0.1101 0.7932 0.3234 0.056 Uiso 1 1 calc R . .
C68 C 0.0205(3) 0.73729(16) 0.28177(18) 0.0380(9) Uani 1 1 d . . .
H42 H -0.0333 0.7621 0.2811 0.046 Uiso 1 1 calc R . .
C69 C 0.0139(3) 0.68266(15) 0.25724(16) 0.0308(7) Uani 1 1 d . . .
H43 H -0.0441 0.6701 0.2398 0.037 Uiso 1 1 calc R . .
C70 C -0.0107(2) 0.65125(14) -0.00135(15) 0.0241(6) Uani 1 1 d . . .
C71 C -0.0835(3) 0.68663(15) 0.01966(18) 0.0317(8) Uani 1 1 d . . .
H44 H -0.1320 0.6714 0.0444 0.038 Uiso 1 1 calc R . .
C72 C -0.0847(3) 0.74426(16) 0.0042(2) 0.0375(9) Uani 1 1 d . . .
H45 H -0.1332 0.7686 0.0193 0.045 Uiso 1 1 calc R . .
C73 C -0.0156(3) 0.76668(15) -0.03329(19) 0.0360(9) Uani 1 1 d . . .
H46 H -0.0173 0.8061 -0.0438 0.043 Uiso 1 1 calc R . .
C74 C 0.0551(3) 0.73192(16) -0.05521(17) 0.0326(8) Uani 1 1 d . . .
H47 H 0.1019 0.7473 -0.0810 0.039 Uiso 1 1 calc R . .
C75 C 0.0585(3) 0.67373(15) -0.03956(16) 0.0284(7) Uani 1 1 d . . .
H48 H 0.1074 0.6497 -0.0548 0.034 Uiso 1 1 calc R . .
C76 C 0.0519(2) 0.42062(13) 0.12227(16) 0.0224(6) Uani 1 1 d . . .
C77 C -0.0262(2) 0.38391(14) 0.13277(17) 0.0267(7) Uani 1 1 d . . .
H49 H -0.0874 0.3999 0.1402 0.032 Uiso 1 1 calc R . .
C78 C -0.0149(2) 0.32483(14) 0.13244(17) 0.0279(7) Uani 1 1 d . . .
H50 H -0.0683 0.3011 0.1406 0.033 Uiso 1 1 calc R . .
C79 C 0.0731(2) 0.29952(13) 0.12042(16) 0.0251(7) Uani 1 1 d . . .
H51 H 0.0803 0.2590 0.1198 0.030 Uiso 1 1 calc R . .
C80 C 0.1489(2) 0.33516(13) 0.10956(15) 0.0204(6) Uani 1 1 d . . .
C81 C 0.1386(2) 0.39531(13) 0.11094(15) 0.0209(6) Uani 1 1 d . . .
N5 N 0.06265(19) 0.57295(11) 0.17907(13) 0.0209(5) Uani 1 1 d . . .
N6 N 0.01774(19) 0.57391(11) 0.07240(13) 0.0220(5) Uani 1 1 d . . .
B3 B 0.0637(3) 0.61143(14) 0.12277(17) 0.0207(7) Uani 1 1 d . . .
O5 O 0.22260(15) 0.42160(9) 0.09920(11) 0.0210(4) Uani 1 1 d . . .
O6 O 0.24072(16) 0.32124(9) 0.09497(11) 0.0213(4) Uani 1 1 d . . .
C82 C 0.2520(3) 0.53653(15) 0.00101(17) 0.0296(7) Uani 1 1 d . . .
H52 H 0.2242 0.5688 0.0227 0.044 Uiso 1 1 calc R . .
H53 H 0.3217 0.5384 0.0036 0.044 Uiso 1 1 calc R . .
H54 H 0.2298 0.5004 0.0183 0.044 Uiso 1 1 calc R . .
C83 C 0.2228(2) 0.53937(13) -0.06104(18) 0.0281(7) Uani 1 1 d . . .
N7 N 0.1991(3) 0.54155(15) -0.10940(16) 0.0395(8) Uani 1 1 d . . .
C84 C 0.3241(3) 0.53288(14) 0.17164(17) 0.0279(7) Uani 1 1 d . . .
H55 H 0.2852 0.5661 0.1606 0.042 Uiso 1 1 calc R . .
H56 H 0.2877 0.4976 0.1650 0.042 Uiso 1 1 calc R . .
H57 H 0.3821 0.5322 0.1475 0.042 Uiso 1 1 calc R . .
C85 C 0.3501(3) 0.53700(16) 0.23419(18) 0.0308(7) Uani 1 1 d . . .
N8 N 0.3708(3) 0.54174(18) 0.28270(18) 0.0468(9) Uani 1 1 d . . .
C86 C 0.8933(3) 0.3609(2) 0.2757(2) 0.0456(10) Uani 1 1 d . . .
H58 H 0.9478 0.3523 0.2486 0.055 Uiso 1 1 calc R . .
Cl1 Cl 0.90472(9) 0.31716(6) 0.33846(6) 0.0551(3) Uani 1 1 d . . .
Cl2 Cl 0.89927(9) 0.43377(6) 0.29517(6) 0.0586(3) Uani 1 1 d . . .
Cl3 Cl 0.78688(7) 0.34532(5) 0.23794(5) 0.0445(2) Uani 1 1 d . . .
C87 C 0.2176(3) 0.10779(18) 0.3875(2) 0.0411(9) Uani 1 1 d . . .
H59 H 0.2088 0.0715 0.4104 0.049 Uiso 1 1 calc R . .
Cl4 Cl 0.25825(9) 0.16130(5) 0.43598(5) 0.0477(3) Uani 1 1 d . . .
Cl5 Cl 0.30251(10) 0.09563(7) 0.33144(7) 0.0664(4) Uani 1 1 d . . .
Cl6 Cl 0.10771(9) 0.12711(5) 0.35577(6) 0.0542(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.1(3) . . ?
N1 C1 C10 125.5(3) . . ?
C2 C1 C10 125.4(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H1 126.3 . . ?
C1 C2 H1 126.3 . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 H2 126.4 . . ?
C4 C3 H2 126.4 . . ?
N1 C4 C3 109.2(3) . . ?
N1 C4 C5 120.6(3) . . ?
C3 C4 C5 130.2(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 C22 120.3(3) . . ?
C4 C5 C22 119.3(3) . . ?
C5 C6 N2 122.1(3) . . ?
C5 C6 C7 128.2(3) . . ?
N2 C6 C7 109.7(3) . . ?
C8 C7 C6 106.3(3) . . ?
C8 C7 H3 126.9 . . ?
C6 C7 H3 126.9 . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 H4 126.3 . . ?
C9 C8 H4 126.3 . . ?
N2 C9 C8 110.2(3) . . ?
N2 C9 C16 126.4(3) . . ?
C8 C9 C16 123.3(3) . . ?
C15 C10 C11 119.0(3) . . ?
C15 C10 C1 119.0(3) . . ?
C11 C10 C1 122.0(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H5 119.9 . . ?
C10 C11 H5 119.9 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H6 119.8 . . ?
C11 C12 H6 119.8 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H7 119.9 . . ?
C14 C13 H7 119.9 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H8 120.1 . . ?
C15 C14 H8 120.1 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H9 119.8 . . ?
C14 C15 H9 119.8 . . ?
C21 C16 C17 119.1(3) . . ?
C21 C16 C9 117.3(3) . . ?
C17 C16 C9 123.5(3) . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H10 120.2 . . ?
C16 C17 H10 120.2 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H11 119.7 . . ?
C17 C18 H11 119.7 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H12 119.6 . . ?
C20 C19 H12 119.6 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 H13 120.5 . . ?
C21 C20 H13 120.5 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H14 119.5 . . ?
C16 C21 H14 119.5 . . ?
C27 C22 C23 117.0(3) . . ?
C27 C22 C5 120.2(3) . . ?
C23 C22 C5 122.9(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H15 119.5 . . ?
C22 C23 H15 119.5 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H16 119.5 . . ?
C25 C24 H16 119.5 . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 H17 121.3 . . ?
C24 C25 H17 121.3 . . ?
C25 C26 O2 128.1(3) . . ?
C25 C26 C27 122.0(3) . . ?
O2 C26 C27 109.9(3) . . ?
O1 C27 C22 127.1(3) . . ?
O1 C27 C26 111.4(3) . . ?
C22 C27 C26 121.5(3) . . ?
C1 N1 C4 107.1(3) . . ?
C1 N1 B1 127.3(3) . . ?
C4 N1 B1 123.5(3) . . ?
C9 N2 C6 106.5(3) . . ?
C9 N2 B1 128.8(3) . . ?
C6 N2 B1 122.0(3) . . ?
O6 B1 O5 106.4(2) . . ?
O6 B1 N1 111.5(3) . . ?
O5 B1 N1 110.6(3) . . ?
O6 B1 N2 113.8(3) . . ?
O5 B1 N2 108.5(2) . . ?
N1 B1 N2 106.0(2) . . ?
C27 O1 B2 105.9(2) . . ?
C26 O2 B2 106.9(2) . . ?
N3 C28 C29 109.5(3) . . ?
N3 C28 C37 123.4(3) . . ?
C29 C28 C37 127.1(3) . . ?
C30 C29 C28 107.5(3) . . ?
C30 C29 H18 126.2 . . ?
C28 C29 H18 126.2 . . ?
C29 C30 C31 106.8(3) . . ?
C29 C30 H19 126.6 . . ?
C31 C30 H19 126.6 . . ?
C32 C31 N3 120.5(3) . . ?
C32 C31 C30 130.8(3) . . ?
N3 C31 C30 108.7(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 C49 120.0(3) . . ?
C31 C32 C49 119.1(3) . . ?
C32 C33 N4 121.4(3) . . ?
C32 C33 C34 129.8(3) . . ?
N4 C33 C34 108.7(3) . . ?
C35 C34 C33 107.2(3) . . ?
C35 C34 H20 126.4 . . ?
C33 C34 H20 126.4 . . ?
C34 C35 C36 107.2(3) . . ?
C34 C35 H21 126.4 . . ?
C36 C35 H21 126.4 . . ?
N4 C36 C35 109.6(3) . . ?
N4 C36 C43 125.4(3) . . ?
C35 C36 C43 125.0(3) . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 C28 119.4(3) . . ?
C42 C37 C28 121.1(3) . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H22 120.1 . . ?
C39 C38 H22 120.1 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H23 119.7 . . ?
C38 C39 H23 119.7 . . ?
C39 C40 C41 119.5(3) . . ?
C39 C40 H24 120.2 . . ?
C41 C40 H24 120.2 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H25 120.0 . . ?
C40 C41 H25 120.0 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H26 119.7 . . ?
C37 C42 H26 119.7 . . ?
C44 C43 C48 119.8(3) . . ?
C44 C43 C36 122.1(3) . . ?
C48 C43 C36 118.1(3) . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H27 120.2 . . ?
C43 C44 H27 120.2 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H28 120.0 . . ?
C46 C45 H28 120.0 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H29 119.8 . . ?
C45 C46 H29 119.8 . . ?
C46 C47 C48 120.7(4) . . ?
C46 C47 H30 119.7 . . ?
C48 C47 H30 119.7 . . ?
C47 C48 C43 119.4(4) . . ?
C47 C48 H31 120.3 . . ?
C43 C48 H31 120.3 . . ?
C54 C49 C50 116.7(3) . . ?
C54 C49 C32 120.8(3) . . ?
C50 C49 C32 122.5(3) . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H32 119.8 . . ?
C51 C50 H32 119.8 . . ?
C52 C51 C50 121.9(3) . . ?
C52 C51 H33 119.1 . . ?
C50 C51 H33 119.1 . . ?
C53 C52 C51 117.1(3) . . ?
C53 C52 H34 121.5 . . ?
C51 C52 H34 121.5 . . ?
O4 C53 C54 111.0(3) . . ?
O4 C53 C52 127.8(3) . . ?
C54 C53 C52 121.2(3) . . ?
O3 C54 C53 110.8(3) . . ?
O3 C54 C49 126.5(3) . . ?
C53 C54 C49 122.7(3) . . ?
C28 N3 C31 107.4(3) . . ?
C28 N3 B2 127.8(3) . . ?
C31 N3 B2 123.1(3) . . ?
C36 N4 C33 107.2(3) . . ?
C36 N4 B2 128.1(3) . . ?
C33 N4 B2 122.6(3) . . ?
O2 B2 O1 105.9(2) . . ?
O2 B2 N3 111.9(3) . . ?
O1 B2 N3 109.8(3) . . ?
O2 B2 N4 113.8(3) . . ?
O1 B2 N4 109.5(3) . . ?
N3 B2 N4 105.9(3) . . ?
C54 O3 B3 105.3(2) . . ?
C53 O4 B3 106.9(2) . . ?
N5 C55 C56 109.7(3) . . ?
N5 C55 C64 125.6(3) . . ?
C56 C55 C64 124.7(3) . . ?
C57 C56 C55 107.2(3) . . ?
C57 C56 H35 126.4 . . ?
C55 C56 H35 126.4 . . ?
C56 C57 C58 107.5(3) . . ?
C56 C57 H36 126.3 . . ?
C58 C57 H36 126.3 . . ?
C59 C58 N5 121.4(3) . . ?
C59 C58 C57 130.2(3) . . ?
N5 C58 C57 108.5(3) . . ?
C58 C59 C60 120.9(3) . . ?
C58 C59 C76 119.2(3) . . ?
C60 C59 C76 119.9(3) . . ?
N6 C60 C59 121.0(3) . . ?
N6 C60 C61 108.8(3) . . ?
C59 C60 C61 130.2(3) . . ?
C62 C61 C60 106.9(3) . . ?
C62 C61 H37 126.5 . . ?
C60 C61 H37 126.5 . . ?
C61 C62 C63 107.0(3) . . ?
C61 C62 H38 126.5 . . ?
C63 C62 H38 126.5 . . ?
N6 C63 C62 109.9(3) . . ?
N6 C63 C70 123.0(3) . . ?
C62 C63 C70 127.0(3) . . ?
C69 C64 C65 120.3(3) . . ?
C69 C64 C55 121.3(3) . . ?
C65 C64 C55 118.3(3) . . ?
C66 C65 C64 119.8(4) . . ?
C66 C65 H39 120.1 . . ?
C64 C65 H39 120.1 . . ?
C65 C66 C67 120.3(4) . . ?
C65 C66 H40 119.9 . . ?
C67 C66 H40 119.9 . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H41 120.1 . . ?
C68 C67 H41 120.1 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H42 119.9 . . ?
C67 C68 H42 119.9 . . ?
C64 C69 C68 119.5(4) . . ?
C64 C69 H43 120.3 . . ?
C68 C69 H43 120.3 . . ?
C71 C70 C75 119.7(3) . . ?
C71 C70 C63 121.3(3) . . ?
C75 C70 C63 119.0(3) . . ?
C72 C71 C70 119.6(4) . . ?
C72 C71 H44 120.2 . . ?
C70 C71 H44 120.2 . . ?
C71 C72 C73 120.6(4) . . ?
C71 C72 H45 119.7 . . ?
C73 C72 H45 119.7 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H46 119.9 . . ?
C72 C73 H46 119.9 . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 H47 119.9 . . ?
C75 C74 H47 119.9 . . ?
C70 C75 C74 119.6(3) . . ?
C70 C75 H48 120.2 . . ?
C74 C75 H48 120.2 . . ?
C81 C76 C77 117.2(3) . . ?
C81 C76 C59 119.7(3) . . ?
C77 C76 C59 123.1(3) . . ?
C78 C77 C76 120.9(3) . . ?
C78 C77 H49 119.6 . . ?
C76 C77 H49 119.6 . . ?
C77 C78 C79 121.5(3) . . ?
C77 C78 H50 119.2 . . ?
C79 C78 H50 119.2 . . ?
C80 C79 C78 117.6(3) . . ?
C80 C79 H51 121.2 . . ?
C78 C79 H51 121.2 . . ?
O6 C80 C79 128.9(3) . . ?
O6 C80 C81 109.7(3) . . ?
C79 C80 C81 121.3(3) . . ?
O5 C81 C76 127.6(3) . . ?
O5 C81 C80 110.9(3) . . ?
C76 C81 C80 121.4(3) . . ?
C55 N5 C58 107.1(3) . . ?
C55 N5 B3 127.7(3) . . ?
C58 N5 B3 121.9(3) . . ?
C63 N6 C60 107.3(3) . . ?
C63 N6 B3 127.4(3) . . ?
C60 N6 B3 122.9(3) . . ?
O4 B3 O3 106.0(2) . . ?
O4 B3 N5 113.5(3) . . ?
O3 B3 N5 109.8(2) . . ?
O4 B3 N6 113.0(3) . . ?
O3 B3 N6 109.1(3) . . ?
N5 B3 N6 105.5(2) . . ?
C81 O5 B1 106.2(2) . . ?
C80 O6 B1 106.7(2) . . ?
C83 C82 H52 109.5 . . ?
C83 C82 H53 109.5 . . ?
H52 C82 H53 109.5 . . ?
C83 C82 H54 109.5 . . ?
H52 C82 H54 109.5 . . ?
H53 C82 H54 109.5 . . ?
N7 C83 C82 179.3(4) . . ?
C85 C84 H55 109.5 . . ?
C85 C84 H56 109.5 . . ?
H55 C84 H56 109.5 . . ?
C85 C84 H57 109.5 . . ?
H55 C84 H57 109.5 . . ?
H56 C84 H57 109.5 . . ?
N8 C85 C84 178.2(4) . . ?
Cl1 C86 Cl3 110.5(3) . . ?
Cl1 C86 Cl2 110.7(3) . . ?
Cl3 C86 Cl2 111.2(3) . . ?
Cl1 C86 H58 108.1 . . ?
Cl3 C86 H58 108.1 . . ?
Cl2 C86 H58 108.1 . . ?
Cl4 C87 Cl6 110.9(3) . . ?
Cl4 C87 Cl5 110.1(3) . . ?
Cl6 C87 Cl5 109.9(2) . . ?
Cl4 C87 H59 108.6 . . ?
Cl6 C87 H59 108.6 . . ?
Cl5 C87 H59 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.366(4) . ?
C1 C2 1.418(5) . ?
C1 C10 1.476(5) . ?
C2 C3 1.382(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.399(5) . ?
C3 H2 0.9500 . ?
C4 N1 1.395(4) . ?
C4 C5 1.404(5) . ?
C5 C6 1.394(5) . ?
C5 C22 1.491(4) . ?
C6 N2 1.400(4) . ?
C6 C7 1.406(5) . ?
C7 C8 1.393(5) . ?
C7 H3 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H4 0.9500 . ?
C9 N2 1.356(4) . ?
C9 C16 1.480(4) . ?
C10 C15 1.394(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.389(5) . ?
C11 H5 0.9500 . ?
C12 C13 1.378(6) . ?
C12 H6 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H7 0.9500 . ?
C14 C15 1.399(5) . ?
C14 H8 0.9500 . ?
C15 H9 0.9500 . ?
C16 C21 1.400(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.395(5) . ?
C17 H10 0.9500 . ?
C18 C19 1.380(7) . ?
C18 H11 0.9500 . ?
C19 C20 1.384(7) . ?
C19 H12 0.9500 . ?
C20 C21 1.399(5) . ?
C20 H13 0.9500 . ?
C21 H14 0.9500 . ?
C22 C27 1.383(4) . ?
C22 C23 1.404(5) . ?
C23 C24 1.390(5) . ?
C23 H15 0.9500 . ?
C24 C25 1.407(4) . ?
C24 H16 0.9500 . ?
C25 C26 1.362(4) . ?
C25 H17 0.9500 . ?
C26 O2 1.372(4) . ?
C26 C27 1.395(4) . ?
C27 O1 1.357(4) . ?
N1 B1 1.565(4) . ?
N2 B1 1.565(5) . ?
B1 O6 1.465(4) . ?
B1 O5 1.480(4) . ?
O1 B2 1.490(4) . ?
O2 B2 1.463(4) . ?
C28 N3 1.358(4) . ?
C28 C29 1.402(5) . ?
C28 C37 1.481(4) . ?
C29 C30 1.396(5) . ?
C29 H18 0.9500 . ?
C30 C31 1.403(5) . ?
C30 H19 0.9500 . ?
C31 C32 1.392(5) . ?
C31 N3 1.400(4) . ?
C32 C33 1.390(5) . ?
C32 C49 1.495(4) . ?
C33 N4 1.398(4) . ?
C33 C34 1.411(5) . ?
C34 C35 1.387(5) . ?
C34 H20 0.9500 . ?
C35 C36 1.416(5) . ?
C35 H21 0.9500 . ?
C36 N4 1.363(5) . ?
C36 C43 1.474(5) . ?
C37 C38 1.389(5) . ?
C37 C42 1.401(5) . ?
C38 C39 1.399(5) . ?
C38 H22 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H23 0.9500 . ?
C40 C41 1.398(6) . ?
C40 H24 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H25 0.9500 . ?
C42 H26 0.9500 . ?
C43 C44 1.400(5) . ?
C43 C48 1.406(5) . ?
C44 C45 1.386(5) . ?
C44 H27 0.9500 . ?
C45 C46 1.405(6) . ?
C45 H28 0.9500 . ?
C46 C47 1.363(6) . ?
C46 H29 0.9500 . ?
C47 C48 1.396(6) . ?
C47 H30 0.9500 . ?
C48 H31 0.9500 . ?
C49 C54 1.390(4) . ?
C49 C50 1.398(4) . ?
C50 C51 1.405(5) . ?
C50 H32 0.9500 . ?
C51 C52 1.394(5) . ?
C51 H33 0.9500 . ?
C52 C53 1.384(4) . ?
C52 H34 0.9500 . ?
C53 O4 1.356(4) . ?
C53 C54 1.381(4) . ?
C54 O3 1.367(3) . ?
N3 B2 1.558(5) . ?
N4 B2 1.562(4) . ?
O3 B3 1.493(4) . ?
O4 B3 1.452(4) . ?
C55 N5 1.360(4) . ?
C55 C56 1.421(5) . ?
C55 C64 1.475(5) . ?
C56 C57 1.383(5) . ?
C56 H35 0.9500 . ?
C57 C58 1.412(5) . ?
C57 H36 0.9500 . ?
C58 C59 1.379(5) . ?
C58 N5 1.410(4) . ?
C59 C60 1.397(5) . ?
C59 C76 1.487(4) . ?
C60 N6 1.392(4) . ?
C60 C61 1.408(5) . ?
C61 C62 1.392(5) . ?
C61 H37 0.9500 . ?
C62 C63 1.407(5) . ?
C62 H38 0.9500 . ?
C63 N6 1.355(4) . ?
C63 C70 1.478(4) . ?
C64 C69 1.393(5) . ?
C64 C65 1.400(5) . ?
C65 C66 1.384(6) . ?
C65 H39 0.9500 . ?
C66 C67 1.391(7) . ?
C66 H40 0.9500 . ?
C67 C68 1.393(7) . ?
C67 H41 0.9500 . ?
C68 C69 1.394(5) . ?
C68 H42 0.9500 . ?
C69 H43 0.9500 . ?
C70 C71 1.397(5) . ?
C70 C75 1.403(5) . ?
C71 C72 1.390(5) . ?
C71 H44 0.9500 . ?
C72 C73 1.391(6) . ?
C72 H45 0.9500 . ?
C73 C74 1.374(6) . ?
C73 H46 0.9500 . ?
C74 C75 1.404(5) . ?
C74 H47 0.9500 . ?
C75 H48 0.9500 . ?
C76 C81 1.376(4) . ?
C76 C77 1.411(4) . ?
C77 C78 1.388(4) . ?
C77 H49 0.9500 . ?
C78 C79 1.396(5) . ?
C78 H50 0.9500 . ?
C79 C80 1.372(4) . ?
C79 H51 0.9500 . ?
C80 O6 1.369(4) . ?
C80 C81 1.411(4) . ?
C81 O5 1.355(4) . ?
N5 B3 1.559(4) . ?
N6 B3 1.575(4) . ?
C82 C83 1.463(6) . ?
C82 H52 0.9800 . ?
C82 H53 0.9800 . ?
C82 H54 0.9800 . ?
C83 N7 1.145(5) . ?
C84 C85 1.464(5) . ?
C84 H55 0.9800 . ?
C84 H56 0.9800 . ?
C84 H57 0.9800 . ?
C85 N8 1.140(6) . ?
C86 Cl1 1.756(5) . ?
C86 Cl3 1.756(4) . ?
C86 Cl2 1.760(5) . ?
C86 H58 1.0000 . ?
C87 Cl4 1.757(4) . ?
C87 Cl6 1.758(5) . ?
C87 Cl5 1.764(5) . ?
C87 H59 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.2(4) . . . . ?
C10 C1 C2 C3 -179.1(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 N1 -0.8(4) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
N1 C4 C5 C6 -1.7(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
N1 C4 C5 C22 174.9(3) . . . . ?
C3 C4 C5 C22 -4.7(5) . . . . ?
C4 C5 C6 N2 1.4(4) . . . . ?
C22 C5 C6 N2 -175.1(3) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C22 C5 C6 C7 2.0(5) . . . . ?
C5 C6 C7 C8 -176.7(3) . . . . ?
N2 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 N2 -0.1(4) . . . . ?
C7 C8 C9 C16 177.2(3) . . . . ?
N1 C1 C10 C15 -115.5(4) . . . . ?
C2 C1 C10 C15 64.9(5) . . . . ?
N1 C1 C10 C11 67.5(5) . . . . ?
C2 C1 C10 C11 -112.1(4) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
C1 C10 C11 C12 178.2(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C11 C10 C15 C14 -1.9(5) . . . . ?
C1 C10 C15 C14 -179.0(3) . . . . ?
C13 C14 C15 C10 1.1(6) . . . . ?
N2 C9 C16 C21 131.1(4) . . . . ?
C8 C9 C16 C21 -45.7(5) . . . . ?
N2 C9 C16 C17 -52.0(5) . . . . ?
C8 C9 C16 C17 131.2(4) . . . . ?
C21 C16 C17 C18 -1.0(6) . . . . ?
C9 C16 C17 C18 -177.9(3) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C18 C19 C20 -1.8(7) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C19 C20 C21 C16 -0.8(6) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C9 C16 C21 C20 177.7(4) . . . . ?
C6 C5 C22 C27 83.9(4) . . . . ?
C4 C5 C22 C27 -92.7(4) . . . . ?
C6 C5 C22 C23 -95.9(4) . . . . ?
C4 C5 C22 C23 87.5(4) . . . . ?
C27 C22 C23 C24 1.7(5) . . . . ?
C5 C22 C23 C24 -178.5(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 O2 180.0(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C23 C22 C27 O1 179.2(3) . . . . ?
C5 C22 C27 O1 -0.6(5) . . . . ?
C23 C22 C27 C26 -1.2(5) . . . . ?
C5 C22 C27 C26 178.9(3) . . . . ?
C25 C26 C27 O1 179.6(3) . . . . ?
O2 C26 C27 O1 0.3(4) . . . . ?
C25 C26 C27 C22 0.0(5) . . . . ?
O2 C26 C27 C22 -179.3(3) . . . . ?
C2 C1 N1 C4 -1.6(3) . . . . ?
C10 C1 N1 C4 178.7(3) . . . . ?
C2 C1 N1 B1 -165.2(3) . . . . ?
C10 C1 N1 B1 15.1(5) . . . . ?
C3 C4 N1 C1 1.5(3) . . . . ?
C5 C4 N1 C1 -178.2(3) . . . . ?
C3 C4 N1 B1 165.9(3) . . . . ?
C5 C4 N1 B1 -13.9(4) . . . . ?
C8 C9 N2 C6 0.6(3) . . . . ?
C16 C9 N2 C6 -176.6(3) . . . . ?
C8 C9 N2 B1 161.6(3) . . . . ?
C16 C9 N2 B1 -15.6(5) . . . . ?
C5 C6 N2 C9 176.8(3) . . . . ?
C7 C6 N2 C9 -0.9(3) . . . . ?
C5 C6 N2 B1 14.2(4) . . . . ?
C7 C6 N2 B1 -163.5(3) . . . . ?
C1 N1 B1 O6 -49.3(4) . . . . ?
C4 N1 B1 O6 149.5(3) . . . . ?
C1 N1 B1 O5 68.8(4) . . . . ?
C4 N1 B1 O5 -92.3(3) . . . . ?
C1 N1 B1 N2 -173.7(3) . . . . ?
C4 N1 B1 N2 25.2(4) . . . . ?
C9 N2 B1 O6 53.7(4) . . . . ?
C6 N2 B1 O6 -147.9(3) . . . . ?
C9 N2 B1 O5 -64.6(4) . . . . ?
C6 N2 B1 O5 93.9(3) . . . . ?
C9 N2 B1 N1 176.6(3) . . . . ?
C6 N2 B1 N1 -25.0(3) . . . . ?
C22 C27 O1 B2 178.6(3) . . . . ?
C26 C27 O1 B2 -1.0(4) . . . . ?
C25 C26 O2 B2 -178.7(3) . . . . ?
C27 C26 O2 B2 0.6(3) . . . . ?
N3 C28 C29 C30 0.5(4) . . . . ?
C37 C28 C29 C30 -178.6(3) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 C32 -178.1(3) . . . . ?
C29 C30 C31 N3 0.5(3) . . . . ?
N3 C31 C32 C33 -2.2(4) . . . . ?
C30 C31 C32 C33 176.2(3) . . . . ?
N3 C31 C32 C49 175.9(3) . . . . ?
C30 C31 C32 C49 -5.7(5) . . . . ?
C31 C32 C33 N4 3.9(4) . . . . ?
C49 C32 C33 N4 -174.2(3) . . . . ?
C31 C32 C33 C34 -178.7(3) . . . . ?
C49 C32 C33 C34 3.2(5) . . . . ?
C32 C33 C34 C35 -176.6(3) . . . . ?
N4 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 N4 -0.7(4) . . . . ?
C34 C35 C36 C43 177.4(3) . . . . ?
N3 C28 C37 C38 -107.3(4) . . . . ?
C29 C28 C37 C38 71.7(5) . . . . ?
N3 C28 C37 C42 74.6(4) . . . . ?
C29 C28 C37 C42 -106.4(4) . . . . ?
C42 C37 C38 C39 -2.7(5) . . . . ?
C28 C37 C38 C39 179.1(3) . . . . ?
C37 C38 C39 C40 2.4(6) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
C40 C41 C42 C37 0.8(5) . . . . ?
C38 C37 C42 C41 1.1(5) . . . . ?
C28 C37 C42 C41 179.3(3) . . . . ?
N4 C36 C43 C44 -58.4(5) . . . . ?
C35 C36 C43 C44 123.7(4) . . . . ?
N4 C36 C43 C48 123.2(4) . . . . ?
C35 C36 C43 C48 -54.7(5) . . . . ?
C48 C43 C44 C45 -1.9(5) . . . . ?
C36 C43 C44 C45 179.8(3) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C44 C45 C46 C47 0.5(6) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C47 C48 C43 -1.2(6) . . . . ?
C44 C43 C48 C47 2.2(5) . . . . ?
C36 C43 C48 C47 -179.4(3) . . . . ?
C33 C32 C49 C54 92.5(4) . . . . ?
C31 C32 C49 C54 -85.6(4) . . . . ?
C33 C32 C49 C50 -89.1(4) . . . . ?
C31 C32 C49 C50 92.8(4) . . . . ?
C54 C49 C50 C51 2.4(5) . . . . ?
C32 C49 C50 C51 -176.1(3) . . . . ?
C49 C50 C51 C52 -3.0(6) . . . . ?
C50 C51 C52 C53 1.3(5) . . . . ?
C51 C52 C53 O4 -178.8(3) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
O4 C53 C54 O3 -0.9(4) . . . . ?
C52 C53 C54 O3 179.4(3) . . . . ?
O4 C53 C54 C49 178.3(3) . . . . ?
C52 C53 C54 C49 -1.4(5) . . . . ?
C50 C49 C54 O3 178.8(3) . . . . ?
C32 C49 C54 O3 -2.7(5) . . . . ?
C50 C49 C54 C53 -0.3(5) . . . . ?
C32 C49 C54 C53 178.2(3) . . . . ?
C29 C28 N3 C31 -0.2(3) . . . . ?
C37 C28 N3 C31 179.0(3) . . . . ?
C29 C28 N3 B2 -165.6(3) . . . . ?
C37 C28 N3 B2 13.6(5) . . . . ?
C32 C31 N3 C28 178.6(3) . . . . ?
C30 C31 N3 C28 -0.2(3) . . . . ?
C32 C31 N3 B2 -15.2(4) . . . . ?
C30 C31 N3 B2 166.1(3) . . . . ?
C35 C36 N4 C33 1.4(4) . . . . ?
C43 C36 N4 C33 -176.8(3) . . . . ?
C35 C36 N4 B2 165.0(3) . . . . ?
C43 C36 N4 B2 -13.1(5) . . . . ?
C32 C33 N4 C36 176.4(3) . . . . ?
C34 C33 N4 C36 -1.5(3) . . . . ?
C32 C33 N4 B2 11.6(4) . . . . ?
C34 C33 N4 B2 -166.2(3) . . . . ?
C26 O2 B2 O1 -1.1(3) . . . . ?
C26 O2 B2 N3 118.5(3) . . . . ?
C26 O2 B2 N4 -121.5(3) . . . . ?
C27 O1 B2 O2 1.3(3) . . . . ?
C27 O1 B2 N3 -119.7(3) . . . . ?
C27 O1 B2 N4 124.4(3) . . . . ?
C28 N3 B2 O2 -45.8(4) . . . . ?
C31 N3 B2 O2 150.8(3) . . . . ?
C28 N3 B2 O1 71.4(4) . . . . ?
C31 N3 B2 O1 -91.9(3) . . . . ?
C28 N3 B2 N4 -170.4(3) . . . . ?
C31 N3 B2 N4 26.3(4) . . . . ?
C36 N4 B2 O2 50.9(4) . . . . ?
C33 N4 B2 O2 -147.8(3) . . . . ?
C36 N4 B2 O1 -67.4(4) . . . . ?
C33 N4 B2 O1 93.9(3) . . . . ?
C36 N4 B2 N3 174.3(3) . . . . ?
C33 N4 B2 N3 -24.4(4) . . . . ?
C53 C54 O3 B3 0.2(3) . . . . ?
C49 C54 O3 B3 -179.1(3) . . . . ?
C54 C53 O4 B3 1.3(4) . . . . ?
C52 C53 O4 B3 -179.1(3) . . . . ?
N5 C55 C56 C57 -0.6(4) . . . . ?
C64 C55 C56 C57 178.9(3) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C59 179.7(3) . . . . ?
C56 C57 C58 N5 -0.9(4) . . . . ?
N5 C58 C59 C60 1.2(5) . . . . ?
C57 C58 C59 C60 -179.5(3) . . . . ?
N5 C58 C59 C76 178.7(3) . . . . ?
C57 C58 C59 C76 -2.0(5) . . . . ?
C58 C59 C60 N6 1.8(5) . . . . ?
C76 C59 C60 N6 -175.6(3) . . . . ?
C58 C59 C60 C61 178.4(3) . . . . ?
C76 C59 C60 C61 0.9(5) . . . . ?
N6 C60 C61 C62 0.2(4) . . . . ?
C59 C60 C61 C62 -176.7(3) . . . . ?
C60 C61 C62 C63 0.4(4) . . . . ?
C61 C62 C63 N6 -0.9(4) . . . . ?
C61 C62 C63 C70 179.3(3) . . . . ?
N5 C55 C64 C69 57.1(5) . . . . ?
C56 C55 C64 C69 -122.3(4) . . . . ?
N5 C55 C64 C65 -126.4(4) . . . . ?
C56 C55 C64 C65 54.3(5) . . . . ?
C69 C64 C65 C66 -1.3(6) . . . . ?
C55 C64 C65 C66 -177.9(4) . . . . ?
C64 C65 C66 C67 0.3(6) . . . . ?
C65 C66 C67 C68 0.9(7) . . . . ?
C66 C67 C68 C69 -1.0(7) . . . . ?
C65 C64 C69 C68 1.2(6) . . . . ?
C55 C64 C69 C68 177.7(4) . . . . ?
C67 C68 C69 C64 0.0(6) . . . . ?
N6 C63 C70 C71 -68.2(5) . . . . ?
C62 C63 C70 C71 111.6(4) . . . . ?
N6 C63 C70 C75 110.8(4) . . . . ?
C62 C63 C70 C75 -69.4(5) . . . . ?
C75 C70 C71 C72 -2.3(6) . . . . ?
C63 C70 C71 C72 176.7(3) . . . . ?
C70 C71 C72 C73 1.7(6) . . . . ?
C71 C72 C73 C74 -0.3(6) . . . . ?
C72 C73 C74 C75 -0.5(6) . . . . ?
C71 C70 C75 C74 1.5(5) . . . . ?
C63 C70 C75 C74 -177.6(3) . . . . ?
C73 C74 C75 C70 -0.1(5) . . . . ?
C58 C59 C76 C81 -84.3(4) . . . . ?
C60 C59 C76 C81 93.2(4) . . . . ?
C58 C59 C76 C77 94.6(4) . . . . ?
C60 C59 C76 C77 -87.9(4) . . . . ?
C81 C76 C77 C78 0.9(5) . . . . ?
C59 C76 C77 C78 -178.0(3) . . . . ?
C76 C77 C78 C79 -1.5(6) . . . . ?
C77 C78 C79 C80 0.8(6) . . . . ?
C78 C79 C80 O6 -177.7(3) . . . . ?
C78 C79 C80 C81 0.5(5) . . . . ?
C77 C76 C81 O5 179.4(3) . . . . ?
C59 C76 C81 O5 -1.6(5) . . . . ?
C77 C76 C81 C80 0.3(5) . . . . ?
C59 C76 C81 C80 179.3(3) . . . . ?
O6 C80 C81 O5 -1.8(4) . . . . ?
C79 C80 C81 O5 179.7(3) . . . . ?
O6 C80 C81 C76 177.4(3) . . . . ?
C79 C80 C81 C76 -1.1(5) . . . . ?
C56 C55 N5 C58 0.0(4) . . . . ?
C64 C55 N5 C58 -179.4(3) . . . . ?
C56 C55 N5 B3 -159.6(3) . . . . ?
C64 C55 N5 B3 20.9(5) . . . . ?
C59 C58 N5 C55 180.0(3) . . . . ?
C57 C58 N5 C55 0.6(4) . . . . ?
C59 C58 N5 B3 -18.9(5) . . . . ?
C57 C58 N5 B3 161.6(3) . . . . ?
C62 C63 N6 C60 1.0(4) . . . . ?
C70 C63 N6 C60 -179.2(3) . . . . ?
C62 C63 N6 B3 163.8(3) . . . . ?
C70 C63 N6 B3 -16.4(5) . . . . ?
C59 C60 N6 C63 176.5(3) . . . . ?
C61 C60 N6 C63 -0.7(4) . . . . ?
C59 C60 N6 B3 12.7(5) . . . . ?
C61 C60 N6 B3 -164.5(3) . . . . ?
C53 O4 B3 O3 -1.1(3) . . . . ?
C53 O4 B3 N5 119.5(3) . . . . ?
C53 O4 B3 N6 -120.5(3) . . . . ?
C54 O3 B3 O4 0.6(3) . . . . ?
C54 O3 B3 N5 -122.4(3) . . . . ?
C54 O3 B3 N6 122.5(3) . . . . ?
C55 N5 B3 O4 -50.5(4) . . . . ?
C58 N5 B3 O4 152.6(3) . . . . ?
C55 N5 B3 O3 67.9(4) . . . . ?
C58 N5 B3 O3 -89.0(3) . . . . ?
C55 N5 B3 N6 -174.7(3) . . . . ?
C58 N5 B3 N6 28.4(4) . . . . ?
C63 N6 B3 O4 49.5(4) . . . . ?
C60 N6 B3 O4 -150.1(3) . . . . ?
C63 N6 B3 O3 -68.1(4) . . . . ?
C60 N6 B3 O3 92.3(3) . . . . ?
C63 N6 B3 N5 174.0(3) . . . . ?
C60 N6 B3 N5 -25.6(4) . . . . ?
C76 C81 O5 B1 -177.1(3) . . . . ?
C80 C81 O5 B1 2.0(4) . . . . ?
O6 B1 O5 C81 -1.6(3) . . . . ?
N1 B1 O5 C81 -122.8(3) . . . . ?
N2 B1 O5 C81 121.2(3) . . . . ?
C79 C80 O6 B1 179.0(4) . . . . ?
C81 C80 O6 B1 0.7(4) . . . . ?
O5 B1 O6 C80 0.6(3) . . . . ?
N1 B1 O6 C80 121.2(3) . . . . ?
N2 B1 O6 C80 -118.9(3) . . . . ?
